N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

C21H14N4O2S2 — CID 157251529

IUPACN-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILES[C-]#[N+]c1cccc(CC(=O)Cc2nc3ccc(NC(=O)c4cscn4)cc3s2)c1
InChIInChI=1S/C21H14N4O2S2/c1-22-14-4-2-3-13(7-14)8-16(26)10-20-25-17-6-5-15(9-19(17)29-20)24-21(27)18-11-28-12-23-18/h2-7,9,11-12H,8,10H2,(H,24,27)
InChIKeyXNQQBASRBFISGK-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.91
Rot. Bonds6

About N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 157251529) has the molecular formula C21H14N4O2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID157251529
Molecular FormulaC21H14N4O2S2
Molecular Weight418.50 g/mol
Exact Mass418.06
IUPAC NameN-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILES[C-]#[N+]c1cccc(CC(=O)Cc2nc3ccc(NC(=O)c4cscn4)cc3s2)c1
InChIInChI=1S/C21H14N4O2S2/c1-22-14-4-2-3-13(7-14)8-16(26)10-20-25-17-6-5-15(9-19(17)29-20)24-21(27)18-11-28-12-23-18/h2-7,9,11-12H,8,10H2,(H,24,27)
InChIKeyXNQQBASRBFISGK-UHFFFAOYSA-N
XLogP4.91
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[5-[3-(3-methylphenyl)-2-oxopropyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 158610293
N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 63047708
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470561
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide
CID 113397924
N-(4-chloro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 64787879
N-[3-(diethylaminomethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63050106
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (CID 157251529) is N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is [C-]#[N+]c1cccc(CC(=O)Cc2nc3ccc(NC(=O)c4cscn4)cc3s2)c1.
What is the InChIKey of N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XNQQBASRBFISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S2/c1-22-14-4-2-3-13(7-14)8-16(26)10-20-25-17-6-5-15(9-19(17)29-20)24-21(27)18-11-28-12-23-18/h2-7,9,11-12H,8,10H2,(H,24,27).
What are the key properties of N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-isocyanophenyl)-2-oxopropyl]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157251529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).