(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C23H22ClN3O3S3 — CID 6086952

IUPAC(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN3O3S3/c1-5-14-27-21(28)17(31-22(27)25-33(29,30)20-13-12-19(24)32-20)10-11-18-23(2,3)15-8-6-7-9-16(15)26(18)4/h5-13H,1,14H2,2-4H3/b17-10-,18-11+,25-22+
InChIKeyOGRWPGPQOWIRPF-QISIDBESSA-N
MW520.10 g/mol
LogP5.40
Rot. Bonds5

About (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 6086952) has the molecular formula C23H22ClN3O3S3 and a molecular weight of 520.10 g/mol. Its IUPAC name is (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
PubChem CID6086952
Molecular FormulaC23H22ClN3O3S3
Molecular Weight520.10 g/mol
Exact Mass519.05
IUPAC Name(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN3O3S3/c1-5-14-27-21(28)17(31-22(27)25-33(29,30)20-13-12-19(24)32-20)10-11-18-23(2,3)15-8-6-7-9-16(15)26(18)4/h5-13H,1,14H2,2-4H3/b17-10-,18-11+,25-22+
InChIKeyOGRWPGPQOWIRPF-QISIDBESSA-N
XLogP5.40
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157087
N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3881009
4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4026084
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3527620
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 98157193
5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3446495
5-chloro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 4006881
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(NE)-5-chloro-N-[(5Z)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 18811403

Frequently Asked Questions

What is the IUPAC name of (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 6086952) is (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is OGRWPGPQOWIRPF-QISIDBESSA-N. The full InChI is InChI=1S/C23H22ClN3O3S3/c1-5-14-27-21(28)17(31-22(27)25-33(29,30)20-13-12-19(24)32-20)10-11-18-23(2,3)15-8-6-7-9-16(15)26(18)4/h5-13H,1,14H2,2-4H3/b17-10-,18-11+,25-22+.
What are the key properties of (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 520.10 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 6086952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).