methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate

C15H9ClN2O4S2 — CID 67256899

IUPACmethyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(Sc3ccc([N+](=O)[O-])cc3Cl)nc2c1
InChIInChI=1S/C15H9ClN2O4S2/c1-22-14(19)8-2-4-13-11(6-8)17-15(24-13)23-12-5-3-9(18(20)21)7-10(12)16/h2-7H,1H3
InChIKeyILZYUHGNUBQLJV-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.80
Rot. Bonds4

About methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate

methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate (PubChem CID 67256899) has the molecular formula C15H9ClN2O4S2 and a molecular weight of 380.83 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
PubChem CID67256899
Molecular FormulaC15H9ClN2O4S2
Molecular Weight380.83 g/mol
Exact Mass379.97
IUPAC Namemethyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(Sc3ccc([N+](=O)[O-])cc3Cl)nc2c1
InChIInChI=1S/C15H9ClN2O4S2/c1-22-14(19)8-2-4-13-11(6-8)17-15(24-13)23-12-5-3-9(18(20)21)7-10(12)16/h2-7H,1H3
InChIKeyILZYUHGNUBQLJV-UHFFFAOYSA-N
XLogP4.80
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16958607
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 98095532
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate (CID 67256899) is methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(Sc3ccc([N+](=O)[O-])cc3Cl)nc2c1.
What is the InChIKey of methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate?
The InChIKey is ILZYUHGNUBQLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4S2/c1-22-14(19)8-2-4-13-11(6-8)17-15(24-13)23-12-5-3-9(18(20)21)7-10(12)16/h2-7H,1H3.
What are the key properties of methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate?
methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 67256899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).