(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide

C29H29N7O7S3 — CID 25000905

IUPAC(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide
SMILESCN(C)CCCOc1ccc2nc(NC(=O)/C(=N/Nc3ccc4c(c3)C(=O)NS4(=O)=O)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
InChIInChI=1S/C29H29N7O7S3/c1-36(2)14-3-15-43-24-13-11-22-28(31-24)44-29(30-22)32-27(38)25(17-4-7-19(8-5-17)45(39,40)20-9-10-20)34-33-18-6-12-23-21(16-18)26(37)35-46(23,41)42/h4-8,11-13,16,20,33H,3,9-10,14-15H2,1-2H3,(H,35,37)(H,30,32,38)/b34-25+
InChIKeyQJEGGPNXBYILOG-YQCHCMBFSA-N
MW683.79 g/mol
LogP2.84
Rot. Bonds12

About (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide (PubChem CID 25000905) has the molecular formula C29H29N7O7S3 and a molecular weight of 683.79 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide
PubChem CID25000905
Molecular FormulaC29H29N7O7S3
Molecular Weight683.79 g/mol
Exact Mass683.13
IUPAC Name(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide
SMILESCN(C)CCCOc1ccc2nc(NC(=O)/C(=N/Nc3ccc4c(c3)C(=O)NS4(=O)=O)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
InChIInChI=1S/C29H29N7O7S3/c1-36(2)14-3-15-43-24-13-11-22-28(31-24)44-29(30-22)32-27(38)25(17-4-7-19(8-5-17)45(39,40)20-9-10-20)34-33-18-6-12-23-21(16-18)26(37)35-46(23,41)42/h4-8,11-13,16,20,33H,3,9-10,14-15H2,1-2H3,(H,35,37)(H,30,32,38)/b34-25+
InChIKeyQJEGGPNXBYILOG-YQCHCMBFSA-N
XLogP2.84
TPSA189.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
CID 74384106
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
CID 24999981
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(3-hydroxypropoxyimino)acetamide
CID 74384019
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
CID 91531018
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90718435
(2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide
CID 24999577
2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide
CID 91458470
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide
CID 59285065
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
CID 76630653
2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 90903845
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide?
The IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide (CID 25000905) is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide.
What is the SMILES notation for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide?
The canonical SMILES for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide is CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/Nc3ccc4c(c3)C(=O)NS4(=O)=O)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.
What is the InChIKey of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide?
The InChIKey is QJEGGPNXBYILOG-YQCHCMBFSA-N. The full InChI is InChI=1S/C29H29N7O7S3/c1-36(2)14-3-15-43-24-13-11-22-28(31-24)44-29(30-22)32-27(38)25(17-4-7-19(8-5-17)45(39,40)20-9-10-20)34-33-18-6-12-23-21(16-18)26(37)35-46(23,41)42/h4-8,11-13,16,20,33H,3,9-10,14-15H2,1-2H3,(H,35,37)(H,30,32,38)/b34-25+.
What are the key properties of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide?
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide has a molecular weight of 683.79 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1,1,3-trioxo-1,2-benzothiazol-5-yl)hydrazinylidene]acetamide is sourced from PubChem (CID 25000905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).