2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

C16H10Cl2N2O3S3 — CID 3614885

IUPAC2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H10Cl2N2O3S3/c1-3-6-20-11-5-4-9(26(2,22)23)7-12(11)24-16(20)19-15(21)10-8-13(17)25-14(10)18/h1,4-5,7-8H,6H2,2H3/b19-16-
InChIKeyAUPOVMAQWCMENI-MNDPQUGUSA-N
MW445.37 g/mol
LogP3.85
Rot. Bonds3

About 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 3614885) has the molecular formula C16H10Cl2N2O3S3 and a molecular weight of 445.37 g/mol. Its IUPAC name is 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
PubChem CID3614885
Molecular FormulaC16H10Cl2N2O3S3
Molecular Weight445.37 g/mol
Exact Mass443.92
IUPAC Name2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H10Cl2N2O3S3/c1-3-6-20-11-5-4-9(26(2,22)23)7-12(11)24-16(20)19-15(21)10-8-13(17)25-14(10)18/h1,4-5,7-8H,6H2,2H3/b19-16-
InChIKeyAUPOVMAQWCMENI-MNDPQUGUSA-N
XLogP3.85
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 3614885) is 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The InChIKey is AUPOVMAQWCMENI-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3S3/c1-3-6-20-11-5-4-9(26(2,22)23)7-12(11)24-16(20)19-15(21)10-8-13(17)25-14(10)18/h1,4-5,7-8H,6H2,2H3/b19-16-.
What are the key properties of 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 445.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 3614885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).