(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid

C11H9N3O4S — CID 118656492

IUPAC(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid
SMILESCc1csc(N(C(=O)O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H9N3O4S/c1-7-6-19-10(12-7)13(11(15)16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyNOSUPBWHXBJSRX-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.18
Rot. Bonds3

About (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid

(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid (PubChem CID 118656492) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid
PubChem CID118656492
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid
SMILESCc1csc(N(C(=O)O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H9N3O4S/c1-7-6-19-10(12-7)13(11(15)16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyNOSUPBWHXBJSRX-UHFFFAOYSA-N
XLogP3.18
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide
CID 26176511
bis(4-nitrophenyl)carbamic acid
CID 20515803
N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide
CID 43616649
5-methyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylthiophene-2-carboxamide
CID 9110040
3-chloro-2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
CID 62727733
N-(4-methyl-1,3-thiazol-2-yl)-N-phenylhexanamide
CID 78778253
[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
CID 166666644
2,2-dichloro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylcyclopropane-1-carboxamide
CID 78778238
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
4-nitro-N'-phenyl-N'-(4-phenyl-1,3-thiazol-2-yl)benzohydrazide
CID 68604161
N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 8892618

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid (CID 118656492) is (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid is Cc1csc(N(C(=O)O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid?
The InChIKey is NOSUPBWHXBJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-7-6-19-10(12-7)13(11(15)16)8-2-4-9(5-3-8)14(17)18/h2-6H,1H3,(H,15,16).
What are the key properties of (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid?
(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid has a molecular weight of 279.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid is sourced from PubChem (CID 118656492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).