2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid

C15H11NO2S3 — CID 9035794

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S3/c17-14(18)9-20-13(8-10-4-3-7-19-10)15-16-11-5-1-2-6-12(11)21-15/h1-8H,9H2,(H,17,18)/b13-8-
InChIKeyBDDQTSYVZQEPAX-JYRVWZFOSA-N
MW333.46 g/mol
LogP4.67
Rot. Bonds5

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid (PubChem CID 9035794) has the molecular formula C15H11NO2S3 and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
PubChem CID9035794
Molecular FormulaC15H11NO2S3
Molecular Weight333.46 g/mol
Exact Mass333.00
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S3/c17-14(18)9-20-13(8-10-4-3-7-19-10)15-16-11-5-1-2-6-12(11)21-15/h1-8H,9H2,(H,17,18)/b13-8-
InChIKeyBDDQTSYVZQEPAX-JYRVWZFOSA-N
XLogP4.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
CID 9035898
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
CID 18272711
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
CID 55665664
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)ethenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4792843
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
CID 9035893
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid (CID 9035794) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid is O=C(O)CS/C(=C\c1cccs1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid?
The InChIKey is BDDQTSYVZQEPAX-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H11NO2S3/c17-14(18)9-20-13(8-10-4-3-7-19-10)15-16-11-5-1-2-6-12(11)21-15/h1-8H,9H2,(H,17,18)/b13-8-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid has a molecular weight of 333.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid is sourced from PubChem (CID 9035794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).