[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid

C24H25N7O8S — CID 173149597

IUPAC[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(/N=C/NC(=O)O)cc2)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)s1.NC(=O)O
InChIInChI=1S/C23H22N6O6S.CH3NO2/c1-14(30)27-22-28-19(11-6-15-2-7-17(8-3-15)25-13-26-23(32)33)20(36-22)21(31)24-12-16-4-9-18(10-5-16)29(34)35;2-1(3)4/h2-5,7-10,13H,6,11-12H2,1H3,(H,24,31)(H,25,26)(H,32,33)(H,27,28,30);2H2,(H,3,4)
InChIKeyROHBWTOJRVBZSW-UHFFFAOYSA-N
MW571.57 g/mol
LogP3.28
Rot. Bonds10

About [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid

[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid (PubChem CID 173149597) has the molecular formula C24H25N7O8S and a molecular weight of 571.57 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid.

Molecular Properties

Compound Name[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
PubChem CID173149597
Molecular FormulaC24H25N7O8S
Molecular Weight571.57 g/mol
Exact Mass571.15
IUPAC Name[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(/N=C/NC(=O)O)cc2)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)s1.NC(=O)O
InChIInChI=1S/C23H22N6O6S.CH3NO2/c1-14(30)27-22-28-19(11-6-15-2-7-17(8-3-15)25-13-26-23(32)33)20(36-22)21(31)24-12-16-4-9-18(10-5-16)29(34)35;2-1(3)4/h2-5,7-10,13H,6,11-12H2,1H3,(H,24,31)(H,25,26)(H,32,33)(H,27,28,30);2H2,(H,3,4)
InChIKeyROHBWTOJRVBZSW-UHFFFAOYSA-N
XLogP3.28
TPSA239.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
tert-butyl N-[4-[2-[2-acetamido-5-(benzylcarbamoyl)-1,3-thiazol-4-yl]ethyl]phenyl]carbamate
CID 90800307
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 55899499
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 89231747
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86616189

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid?
The IUPAC name of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid (CID 173149597) is [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid.
What is the SMILES notation for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid?
The canonical SMILES for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid is CC(=O)Nc1nc(CCc2ccc(/N=C/NC(=O)O)cc2)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)s1.NC(=O)O.
What is the InChIKey of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid?
The InChIKey is ROHBWTOJRVBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6S.CH3NO2/c1-14(30)27-22-28-19(11-6-15-2-7-17(8-3-15)25-13-26-23(32)33)20(36-22)21(31)24-12-16-4-9-18(10-5-16)29(34)35;2-1(3)4/h2-5,7-10,13H,6,11-12H2,1H3,(H,24,31)(H,25,26)(H,32,33)(H,27,28,30);2H2,(H,3,4).
What are the key properties of [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid?
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid has a molecular weight of 571.57 g/mol, XLogP of 3.28, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid is sourced from PubChem (CID 173149597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).