4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

C14H17N5O3S2 — CID 71662940

IUPAC4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C14H17N5O3S2/c1-19(2)8-7-11(20)12-13(15)18-14(23-12)17-9-3-5-10(6-4-9)24(16,21)22/h3-8H,15H2,1-2H3,(H,17,18)(H2,16,21,22)/b8-7+
InChIKeyCNWJWVMDLQKIJB-BQYQJAHWSA-N
MW367.46 g/mol
LogP1.37
Rot. Bonds6

About 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 71662940) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID71662940
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC Name4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C14H17N5O3S2/c1-19(2)8-7-11(20)12-13(15)18-14(23-12)17-9-3-5-10(6-4-9)24(16,21)22/h3-8H,15H2,1-2H3,(H,17,18)(H2,16,21,22)/b8-7+
InChIKeyCNWJWVMDLQKIJB-BQYQJAHWSA-N
XLogP1.37
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Amino-5-Benzoyl-1,3-Thiazol-2-Yl)amino]benzenesulfonamide
CID 73354900
1-(2-Anilino-1,3-thiazol-5-yl)-1-ethanone
CID 1482536
4-Amino-N-(3-Fluorophenyl)-2-[(4-Sulfamoylphenyl)amino]-1,3-Thiazole-5-Carboxamide
CID 66553057
4-Amino-N-(2,6-Difluorophenyl)-2-[(4-Sulfamoylphenyl)amino]-1,3-Thiazole-5-Carboxamide
CID 66553058
4-Amino-N-(3,5-Difluorophenyl)-2-[(4-Sulfamoylphenyl)amino]-1,3-Thiazole-5-Carboxamide
CID 66553060
4-Amino-2-[(4-Sulfamoylphenyl)amino]-1,3-Thiazole-5-Carboxamide
CID 66553072
4-methyl-N-phenyl-2-(4-sulfamoylanilino)-1,3-thiazole-5-carboxamide
CID 1973868
4-[[4-Amino-5-(cyclohexanecarbonyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 71662567
1-(4-Amino-2-(phenylamino)thiazol-5-yl)ethanone
CID 667746
1-{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}ethanone
CID 1507589
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 10323517
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide
CID 10482342

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 71662940) is 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is CN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.
What is the InChIKey of 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is CNWJWVMDLQKIJB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17N5O3S2/c1-19(2)8-7-11(20)12-13(15)18-14(23-12)17-9-3-5-10(6-4-9)24(16,21)22/h3-8H,15H2,1-2H3,(H,17,18)(H2,16,21,22)/b8-7+.
What are the key properties of 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 367.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[(E)-3-(dimethylamino)prop-2-enoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71662940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).