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

C16H18N2O5S3 — CID 40892489

IUPACN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H18N2O5S3/c1-21-7-6-18-11-9-12(22-2)13(23-3)10-14(11)25-16(18)17-26(19,20)15-5-4-8-24-15/h4-5,8-10H,6-7H2,1-3H3
InChIKeyOWQVQROVKKMAMN-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.72
Rot. Bonds7

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

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892489) has the molecular formula C16H18N2O5S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892489
Molecular FormulaC16H18N2O5S3
Molecular Weight414.53 g/mol
Exact Mass414.04
IUPAC NameN-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H18N2O5S3/c1-21-7-6-18-11-9-12(22-2)13(23-3)10-14(11)25-16(18)17-26(19,20)15-5-4-8-24-15/h4-5,8-10H,6-7H2,1-3H3
InChIKeyOWQVQROVKKMAMN-UHFFFAOYSA-N
XLogP2.72
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938186
5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892645
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
(NZ)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938057
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
(NZ)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938080
N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892491
(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
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 16937965
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892489) is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is COCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is OWQVQROVKKMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S3/c1-21-7-6-18-11-9-12(22-2)13(23-3)10-14(11)25-16(18)17-26(19,20)15-5-4-8-24-15/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).