(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole

C35H29ClF3N2OS+ — CID 20644140

IUPAC(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(-c6ccccc6)cc5[n+]4C)CCC3CC2)Oc2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C35H29ClF3N2OS/c1-40-29-20-28(36)27(35(37,38)39)19-31(29)42-33(40)16-21-8-10-24-11-9-22(15-26(24)14-21)17-34-41(2)30-18-25(12-13-32(30)43-34)23-6-4-3-5-7-23/h3-7,12-20,24H,8-11H2,1-2H3/q+1
InChIKeyQQHHIGIZMROYRD-UHFFFAOYSA-N
MW618.14 g/mol
LogP9.88
Rot. Bonds3

About (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole

(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 20644140) has the molecular formula C35H29ClF3N2OS+ and a molecular weight of 618.14 g/mol. Its IUPAC name is (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole
PubChem CID20644140
Molecular FormulaC35H29ClF3N2OS+
Molecular Weight618.14 g/mol
Exact Mass617.16
IUPAC Name(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole
SMILESCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(-c6ccccc6)cc5[n+]4C)CCC3CC2)Oc2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C35H29ClF3N2OS/c1-40-29-20-28(36)27(35(37,38)39)19-31(29)42-33(40)16-21-8-10-24-11-9-22(15-26(24)14-21)17-34-41(2)30-18-25(12-13-32(30)43-34)23-6-4-3-5-7-23/h3-7,12-20,24H,8-11H2,1-2H3/q+1
InChIKeyQQHHIGIZMROYRD-UHFFFAOYSA-N
XLogP9.88
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.14
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole (CID 20644140) is (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole is CN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc(-c6ccccc6)cc5[n+]4C)CCC3CC2)Oc2cc(C(F)(F)F)c(Cl)cc21.
What is the InChIKey of (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is QQHHIGIZMROYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF3N2OS/c1-40-29-20-28(36)27(35(37,38)39)19-31(29)42-33(40)16-21-8-10-24-11-9-22(15-26(24)14-21)17-34-41(2)30-18-25(12-13-32(30)43-34)23-6-4-3-5-7-23/h3-7,12-20,24H,8-11H2,1-2H3/q+1.
What are the key properties of (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole?
(2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 618.14 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-3-methyl-2-[[(7E)-7-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 20644140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).