2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

C20H19ClN2OS — CID 90666937

IUPAC2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2.[Cl-]
InChIInChI=1S/C20H19N2OS.ClH/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyIIKFOWABUUBXGP-UHFFFAOYSA-M
MW370.91 g/mol
LogP1.67
Rot. Bonds2

About 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (PubChem CID 90666937) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.

Molecular Properties

Compound Name2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
PubChem CID90666937
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2.[Cl-]
InChIInChI=1S/C20H19N2OS.ClH/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyIIKFOWABUUBXGP-UHFFFAOYSA-M
XLogP1.67
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The IUPAC name of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (CID 90666937) is 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.
What is the SMILES notation for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The canonical SMILES for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is Cc1ccc2c(c1)N(C)/C(=C/C=C/c1oc3ccccc3[n+]1C)S2.[Cl-].
What is the InChIKey of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The InChIKey is IIKFOWABUUBXGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2OS.ClH/c1-14-11-12-18-16(13-14)22(3)20(24-18)10-6-9-19-21(2)15-7-4-5-8-17(15)23-19;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride has a molecular weight of 370.91 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is sourced from PubChem (CID 90666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).