methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate

C16H13ClN2O3S2 — CID 167476050

IUPACmethyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NSc2ccc3sc(Cl)nc3c2)c(OC)c1
InChIInChI=1S/C16H13ClN2O3S2/c1-21-13-7-9(15(20)22-2)3-5-11(13)19-24-10-4-6-14-12(8-10)18-16(17)23-14/h3-8,19H,1-2H3
InChIKeyVYMDCXKFHQSJNW-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.86
Rot. Bonds5

About methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate

methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate (PubChem CID 167476050) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
PubChem CID167476050
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Namemethyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NSc2ccc3sc(Cl)nc3c2)c(OC)c1
InChIInChI=1S/C16H13ClN2O3S2/c1-21-13-7-9(15(20)22-2)3-5-11(13)19-24-10-4-6-14-12(8-10)18-16(17)23-14/h3-8,19H,1-2H3
InChIKeyVYMDCXKFHQSJNW-UHFFFAOYSA-N
XLogP4.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
CID 167475303
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
CID 175564425
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 19019497
2-chloro-N-cyclopentyl-1,3-benzothiazole-5-carboxamide
CID 100786731
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 2-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849981
methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
CID 84728269
methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
CID 122150755
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate (CID 167476050) is methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate is COC(=O)c1ccc(NSc2ccc3sc(Cl)nc3c2)c(OC)c1.
What is the InChIKey of methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate?
The InChIKey is VYMDCXKFHQSJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-21-13-7-9(15(20)22-2)3-5-11(13)19-24-10-4-6-14-12(8-10)18-16(17)23-14/h3-8,19H,1-2H3.
What are the key properties of methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate?
methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate has a molecular weight of 380.88 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate is sourced from PubChem (CID 167476050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).