(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H20N2O2S3 — CID 3100672

IUPAC(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIInChI=1S/C17H20N2O2S3/c1-4-6-9-19-15(20)14(24-17(19)22)16-18(5-2)12-10-11(21-3)7-8-13(12)23-16/h7-8,10H,4-6,9H2,1-3H3/b16-14-
InChIKeyBSSVEIZKSXCXDI-PEZBUJJGSA-N
MW380.56 g/mol
LogP4.46
Rot. Bonds5

About (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3100672) has the molecular formula C17H20N2O2S3 and a molecular weight of 380.56 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3100672
Molecular FormulaC17H20N2O2S3
Molecular Weight380.56 g/mol
Exact Mass380.07
IUPAC Name(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIInChI=1S/C17H20N2O2S3/c1-4-6-9-19-15(20)14(24-17(19)22)16-18(5-2)12-10-11(21-3)7-8-13(12)23-16/h7-8,10H,4-6,9H2,1-3H3/b16-14-
InChIKeyBSSVEIZKSXCXDI-PEZBUJJGSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3100672) is (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BSSVEIZKSXCXDI-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H20N2O2S3/c1-4-6-9-19-15(20)14(24-17(19)22)16-18(5-2)12-10-11(21-3)7-8-13(12)23-16/h7-8,10H,4-6,9H2,1-3H3/b16-14-.
What are the key properties of (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).