2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C19H16ClN3O3S3 — CID 90726121

About 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 90726121) has the molecular formula C19H16ClN3O3S3 and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• PubChem CID: 90726121
• Molecular Formula: C19H16ClN3O3S3
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.00
• IUPAC Name: 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
• SMILES: [C-]#[N+]c1cc2c(cc1Cl)N(CCCC)C(=C=Cc1sc(=S)n(CC(=O)O)c1O)S2
• InChI: InChI=1S/C19H16ClN3O3S3/c1-3-4-7-22-13-8-11(20)12(21-2)9-15(13)28-16(22)6-5-14-18(26)23(10-17(24)25)19(27)29-14/h5,8-9,26H,3-4,7,10H2,1H3,(H,24,25)
• InChIKey: ZXYBDEYNIHJDHJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 70.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 90726121) is 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is [C-]#[N+]c1cc2c(cc1Cl)N(CCCC)C(=C=Cc1sc(=S)n(CC(=O)O)c1O)S2.

What is the InChIKey of 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

The InChIKey is ZXYBDEYNIHJDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S3/c1-3-4-7-22-13-8-11(20)12(21-2)9-15(13)28-16(22)6-5-14-18(26)23(10-17(24)25)19(27)29-14/h5,8-9,26H,3-4,7,10H2,1H3,(H,24,25).

What are the key properties of 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?

2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 466.01 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 90726121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).