5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C16H17ClN2O5S3 — CID 40892645

IUPAC5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H17ClN2O5S3/c1-22-7-6-19-10-8-11(23-2)12(24-3)9-13(10)25-16(19)18-27(20,21)15-5-4-14(17)26-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyFSYBQGREVMYQOB-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.37
Rot. Bonds7

About 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892645) has the molecular formula C16H17ClN2O5S3 and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892645
Molecular FormulaC16H17ClN2O5S3
Molecular Weight448.98 g/mol
Exact Mass448.00
IUPAC Name5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H17ClN2O5S3/c1-22-7-6-19-10-8-11(23-2)12(24-3)9-13(10)25-16(19)18-27(20,21)15-5-4-14(17)26-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyFSYBQGREVMYQOB-UHFFFAOYSA-N
XLogP3.37
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892489
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892542
(NZ)-5-chloro-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16841659
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
2,5-dichloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 40951395
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892645) is 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is FSYBQGREVMYQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S3/c1-22-7-6-19-10-8-11(23-2)12(24-3)9-13(10)25-16(19)18-27(20,21)15-5-4-14(17)26-15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 448.98 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).