(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate

C14H9N3O4S — CID 59671611

IUPAC(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O4S/c18-14(21-11-4-2-10(3-5-11)17(19)20)16-9-1-6-12-13(7-9)22-8-15-12/h1-8H,(H,16,18)
InChIKeyMWOARHVMROIOHN-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.82
Rot. Bonds3

About (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate

(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate (PubChem CID 59671611) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
PubChem CID59671611
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O4S/c18-14(21-11-4-2-10(3-5-11)17(19)20)16-9-1-6-12-13(7-9)22-8-15-12/h1-8H,(H,16,18)
InChIKeyMWOARHVMROIOHN-UHFFFAOYSA-N
XLogP3.82
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-[3-(1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 57265169

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate (CID 59671611) is (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate is O=C(Nc1ccc2ncsc2c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate?
The InChIKey is MWOARHVMROIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-14(21-11-4-2-10(3-5-11)17(19)20)16-9-1-6-12-13(7-9)22-8-15-12/h1-8H,(H,16,18).
What are the key properties of (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate?
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate has a molecular weight of 315.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 59671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).