ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)

C32H39N3O2S2 — CID 142264503

About ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)

ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene) (PubChem CID 142264503) has the molecular formula C32H39N3O2S2 and a molecular weight of 561.82 g/mol. Its IUPAC name is ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene).

Molecular Properties

• Compound Name: ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)
• PubChem CID: 142264503
• Molecular Formula: C32H39N3O2S2
• Molecular Weight: 561.82 g/mol
• Exact Mass: 561.25
• IUPAC Name: ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)
• SMILES: C=CC.C=CC.CC.CCN1C(=O)/C(=C2\CN(C)c3ccccc3S2)S/C1=N\c1c(O)ccc2ccccc12
• InChI: InChI=1S/C24H21N3O2S2.2C3H6.C2H6/c1-3-27-23(29)22(20-14-26(2)17-10-6-7-11-19(17)30-20)31-24(27)25-21-16-9-5-4-8-15(16)12-13-18(21)28;2*1-3-2;1-2/h4-13,28H,3,14H2,1-2H3;2*3H,1H2,2H3;1-2H3/b22-20-,25-24-
• InChIKey: NYHLCYXWTAAMFQ-OGEPGCBBSA-N
• XLogP: 8.99
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.82
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)?

The IUPAC name of ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene) (CID 142264503) is ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene).

What is the SMILES notation for ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)?

The canonical SMILES for ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene) is C=CC.C=CC.CC.CCN1C(=O)/C(=C2\CN(C)c3ccccc3S2)S/C1=N\c1c(O)ccc2ccccc12.

What is the InChIKey of ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)?

The InChIKey is NYHLCYXWTAAMFQ-OGEPGCBBSA-N. The full InChI is InChI=1S/C24H21N3O2S2.2C3H6.C2H6/c1-3-27-23(29)22(20-14-26(2)17-10-6-7-11-19(17)30-20)31-24(27)25-21-16-9-5-4-8-15(16)12-13-18(21)28;2*1-3-2;1-2/h4-13,28H,3,14H2,1-2H3;2*3H,1H2,2H3;1-2H3/b22-20-,25-24-;;;.

What are the key properties of ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene)?

ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene) has a molecular weight of 561.82 g/mol, XLogP of 8.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5Z)-3-ethyl-2-(2-hydroxynaphthalen-1-yl)imino-5-(4-methyl-3H-1,4-benzothiazin-2-ylidene)-1,3-thiazolidin-4-one;bis(prop-1-ene) is sourced from PubChem (CID 142264503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).