2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

C16H14N2O3S3 — CID 2811247

IUPAC2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S3/c1-9-6-23-15(18-12(19)7-22-8-13(20)21)14(9)16-17-10-4-2-3-5-11(10)24-16/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyLEQFDVXRABXIMC-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.09
Rot. Bonds6

About 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2811247) has the molecular formula C16H14N2O3S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2811247
Molecular FormulaC16H14N2O3S3
Molecular Weight378.50 g/mol
Exact Mass378.02
IUPAC Name2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S3/c1-9-6-23-15(18-12(19)7-22-8-13(20)21)14(9)16-17-10-4-2-3-5-11(10)24-16/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyLEQFDVXRABXIMC-UHFFFAOYSA-N
XLogP4.09
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2811247) is 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LEQFDVXRABXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S3/c1-9-6-23-15(18-12(19)7-22-8-13(20)21)14(9)16-17-10-4-2-3-5-11(10)24-16/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 378.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2811247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).