2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole

C16H13ClN2O5S2 — CID 175564425

IUPAC2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
SMILESCOC(=O)c1ccc(N(c2ccc3sc(Cl)nc3c2)S(=O)O)c(OC)c1
InChIInChI=1S/C16H13ClN2O5S2/c1-23-13-7-9(15(20)24-2)3-5-12(13)19(26(21)22)10-4-6-14-11(8-10)18-16(17)25-14/h3-8H,1-2H3,(H,21,22)
InChIKeyXZIAAMIWDJONAA-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.02
Rot. Bonds5

About 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole

2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole (PubChem CID 175564425) has the molecular formula C16H13ClN2O5S2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
PubChem CID175564425
Molecular FormulaC16H13ClN2O5S2
Molecular Weight412.88 g/mol
Exact Mass412.00
IUPAC Name2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
SMILESCOC(=O)c1ccc(N(c2ccc3sc(Cl)nc3c2)S(=O)O)c(OC)c1
InChIInChI=1S/C16H13ClN2O5S2/c1-23-13-7-9(15(20)24-2)3-5-12(13)19(26(21)22)10-4-6-14-11(8-10)18-16(17)25-14/h3-8H,1-2H3,(H,21,22)
InChIKeyXZIAAMIWDJONAA-UHFFFAOYSA-N
XLogP4.02
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
CID 167476050
2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
CID 175564414
1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
CID 175039731
2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
CID 175564455
3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
CID 175564302
2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 175564316
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 18081188
methyl 2-chloro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 76849981
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 19019497
methyl 6-amino-2-chloro-1,3-benzothiazole-5-carboxylate
CID 84728269
1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene
CID 175039670
3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid
CID 175564410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole?
The IUPAC name of 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole (CID 175564425) is 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole?
The canonical SMILES for 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole is COC(=O)c1ccc(N(c2ccc3sc(Cl)nc3c2)S(=O)O)c(OC)c1.
What is the InChIKey of 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole?
The InChIKey is XZIAAMIWDJONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S2/c1-23-13-7-9(15(20)24-2)3-5-12(13)19(26(21)22)10-4-6-14-11(8-10)18-16(17)25-14/h3-8H,1-2H3,(H,21,22).
What are the key properties of 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole?
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole has a molecular weight of 412.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole is sourced from PubChem (CID 175564425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).