1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea

C14H9ClN4O3S — CID 4134388

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H9ClN4O3S/c15-8-1-6-11-12(7-8)23-14(17-11)18-13(20)16-9-2-4-10(5-3-9)19(21)22/h1-7H,(H2,16,17,18,20)
InChIKeyVNZCQFALQYFMRF-UHFFFAOYSA-N
MW348.77 g/mol
LogP4.50
Rot. Bonds3

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea (PubChem CID 4134388) has the molecular formula C14H9ClN4O3S and a molecular weight of 348.77 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea
PubChem CID4134388
Molecular FormulaC14H9ClN4O3S
Molecular Weight348.77 g/mol
Exact Mass348.01
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H9ClN4O3S/c15-8-1-6-11-12(7-8)23-14(17-11)18-13(20)16-9-2-4-10(5-3-9)19(21)22/h1-7H,(H2,16,17,18,20)
InChIKeyVNZCQFALQYFMRF-UHFFFAOYSA-N
XLogP4.50
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 959639
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 673490
N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 731720
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 3279021
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)urea
CID 162383169
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
CID 162383189
2-Chloro-N-(6-chloro-2-benzothiazolyl)acetamide
CID 763236
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 742053
1-(4-(5-Chlorothiophen-2-yl)thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 4616329
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 71720570
N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide
CID 1403046

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea (CID 4134388) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea?
The InChIKey is VNZCQFALQYFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3S/c15-8-1-6-11-12(7-8)23-14(17-11)18-13(20)16-9-2-4-10(5-3-9)19(21)22/h1-7H,(H2,16,17,18,20).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea has a molecular weight of 348.77 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4134388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).