N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C15H14ClN5O3S — CID 58117026

IUPACN-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESNc1ccccc1NC(=O)c1nc2c(s1)CN(/C(Cl)=C/[N+](=O)[O-])CC2
InChIInChI=1S/C15H14ClN5O3S/c16-13(8-21(23)24)20-6-5-11-12(7-20)25-15(19-11)14(22)18-10-4-2-1-3-9(10)17/h1-4,8H,5-7,17H2,(H,18,22)/b13-8+
InChIKeyQKPPUEAKIXOHBK-MDWZMJQESA-N
MW379.83 g/mol
LogP2.65
Rot. Bonds4

About N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58117026) has the molecular formula C15H14ClN5O3S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID58117026
Molecular FormulaC15H14ClN5O3S
Molecular Weight379.83 g/mol
Exact Mass379.05
IUPAC NameN-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESNc1ccccc1NC(=O)c1nc2c(s1)CN(/C(Cl)=C/[N+](=O)[O-])CC2
InChIInChI=1S/C15H14ClN5O3S/c16-13(8-21(23)24)20-6-5-11-12(7-20)25-15(19-11)14(22)18-10-4-2-1-3-9(10)17/h1-4,8H,5-7,17H2,(H,18,22)/b13-8+
InChIKeyQKPPUEAKIXOHBK-MDWZMJQESA-N
XLogP2.65
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-5-[(Z)-1-[4-(dimethylamino)anilino]-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66864090
N-(2-aminophenyl)-5-[N-(3,4-dimethoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91257443
butyl 2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 66864881
N-(2-amino-5-methoxyphenyl)-5-[1-(4-methoxyanilino)-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66864018
N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25231100
N-(2-aminophenyl)-5-benzylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25231103
N-(2-amino-5-propylphenyl)-5-[N-(4-methoxyphenyl)-C-(nitromethyl)carbonimidoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91311953
3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid
CID 89179129
N-(2-amino-5-methoxyphenyl)-5-[(4-methoxyphenyl)carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 87183312
2-N-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxamide
CID 66864763
N-(2-amino-5-propan-2-ylphenyl)-5-[(4-methoxyphenyl)carbamothioyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 87183151
N-(2-amino-5-methoxyphenyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66864913

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58117026) is N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is Nc1ccccc1NC(=O)c1nc2c(s1)CN(/C(Cl)=C/[N+](=O)[O-])CC2.
What is the InChIKey of N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is QKPPUEAKIXOHBK-MDWZMJQESA-N. The full InChI is InChI=1S/C15H14ClN5O3S/c16-13(8-21(23)24)20-6-5-11-12(7-20)25-15(19-11)14(22)18-10-4-2-1-3-9(10)17/h1-4,8H,5-7,17H2,(H,18,22)/b13-8+.
What are the key properties of N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 379.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[(Z)-1-chloro-2-nitroethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58117026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).