N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide

C18H17N3O4S2 — CID 46264270

IUPACN-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(N)=O)sc3c2)cc1OC
InChIInChI=1S/C18H17N3O4S2/c1-24-13-6-3-10(7-14(13)25-2)17(23)20-11-4-5-12-15(8-11)27-18(21-12)26-9-16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyYCMPRFQVNFEKJY-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide

N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide (PubChem CID 46264270) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
PubChem CID46264270
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(SCC(N)=O)sc3c2)cc1OC
InChIInChI=1S/C18H17N3O4S2/c1-24-13-6-3-10(7-14(13)25-2)17(23)20-11-4-5-12-15(8-11)27-18(21-12)26-9-16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyYCMPRFQVNFEKJY-UHFFFAOYSA-N
XLogP3.14
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595
N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 5139288
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23993091
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide (CID 46264270) is N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc3nc(SCC(N)=O)sc3c2)cc1OC.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The InChIKey is YCMPRFQVNFEKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-24-13-6-3-10(7-14(13)25-2)17(23)20-11-4-5-12-15(8-11)27-18(21-12)26-9-16(19)22/h3-8H,9H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide has a molecular weight of 403.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 46264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).