2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide

C19H20ClN5O2S — CID 143601140

IUPAC2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide
SMILESC=C(Cl)/C=C\C(=C)NC(CCOC)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIInChI=1S/C19H20ClN5O2S/c1-11(20)4-5-12(2)22-16(8-9-27-3)18(26)24-19-23-15-7-6-14-13(10-21-25-14)17(15)28-19/h4-7,10,16,22H,1-2,8-9H2,3H3,(H,21,25)(H,23,24,26)/b5-4-
InChIKeyKDPCZAJDCGJLSB-PLNGDYQASA-N
MW417.92 g/mol
LogP3.93
Rot. Bonds9

About 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide

2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide (PubChem CID 143601140) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide
PubChem CID143601140
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide
SMILESC=C(Cl)/C=C\C(=C)NC(CCOC)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIInChI=1S/C19H20ClN5O2S/c1-11(20)4-5-12(2)22-16(8-9-27-3)18(26)24-19-23-15-7-6-14-13(10-21-25-14)17(15)28-19/h4-7,10,16,22H,1-2,8-9H2,3H3,(H,21,25)(H,23,24,26)/b5-4-
InChIKeyKDPCZAJDCGJLSB-PLNGDYQASA-N
XLogP3.93
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide with MolForge

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Related Compounds

2-(4-chloroanilino)-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)propanamide
CID 24769476
ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate
CID 143601198
2-amino-N-(1H-indazol-4-yl)-4-methoxybutanamide
CID 55080535
2-phenyl-6H-pyrazolo[5,4-g][1,3]benzothiazole
CID 162412475
2-(1H-indazol-4-ylamino)-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 155542316
N-(1H-indazol-4-yl)propanamide
CID 61035756
2-amino-N-(1H-indazol-7-yl)-4-methoxybutanamide
CID 55081109
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 97072071
N-(4-chloro-1H-indazol-5-yl)-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 166365276
(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
CID 28662124
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
CID 134284996

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide?
The IUPAC name of 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide (CID 143601140) is 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide is C=C(Cl)/C=C\C(=C)NC(CCOC)C(=O)Nc1nc2ccc3[nH]ncc3c2s1.
What is the InChIKey of 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide?
The InChIKey is KDPCZAJDCGJLSB-PLNGDYQASA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-11(20)4-5-12(2)22-16(8-9-27-3)18(26)24-19-23-15-7-6-14-13(10-21-25-14)17(15)28-19/h4-7,10,16,22H,1-2,8-9H2,3H3,(H,21,25)(H,23,24,26)/b5-4-.
What are the key properties of 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide?
2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide has a molecular weight of 417.92 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]amino]-4-methoxy-N-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl)butanamide is sourced from PubChem (CID 143601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).