(2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile

C27H23F3N5O3S+ — CID 135964709

About (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile

(2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile (PubChem CID 135964709) has the molecular formula C27H23F3N5O3S+ and a molecular weight of 554.57 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile
• PubChem CID: 135964709
• Molecular Formula: C27H23F3N5O3S+
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.15
• IUPAC Name: (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile
• SMILES: N#C/C(c1nc2ccccc2s1)=c1/cc/[n+](=C(/O)C(F)(F)F)c(OCc2ccc(CN3CCOCC3)cc2)n1
• InChI: InChI=1S/C27H22F3N5O3S/c28-27(29,30)25(36)35-10-9-21(20(15-31)24-32-22-3-1-2-4-23(22)39-24)33-26(35)38-17-19-7-5-18(6-8-19)16-34-11-13-37-14-12-34/h1-10H,11-14,16-17H2/p+1/b21-20+
• InChIKey: FAXYMZCFSDACMG-QZQOTICOSA-O
• XLogP: 3.57
• TPSA: 97.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile?

The IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile (CID 135964709) is (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile is N#C/C(c1nc2ccccc2s1)=c1/cc/[n+](=C(/O)C(F)(F)F)c(OCc2ccc(CN3CCOCC3)cc2)n1.

What is the InChIKey of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile?

The InChIKey is FAXYMZCFSDACMG-QZQOTICOSA-O. The full InChI is InChI=1S/C27H22F3N5O3S/c28-27(29,30)25(36)35-10-9-21(20(15-31)24-32-22-3-1-2-4-23(22)39-24)33-26(35)38-17-19-7-5-18(6-8-19)16-34-11-13-37-14-12-34/h1-10H,11-14,16-17H2/p+1/b21-20+.

What are the key properties of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile?

(2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile has a molecular weight of 554.57 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(1Z)-2-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-(2,2,2-trifluoro-1-hydroxyethylidene)pyrimidin-1-ium-4-ylidene]acetonitrile is sourced from PubChem (CID 135964709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).