3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

C31H35NS2 — CID 143530613

IUPAC3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
SMILESC=C(Sc1ccccc1C)/C(CCC)=C1/C=C(C2=C3Sc4ccccc4N3CC2)CC(C)(C)C1
InChIInChI=1S/C31H35NS2/c1-6-11-25(22(3)33-28-14-9-7-12-21(28)2)23-18-24(20-31(4,5)19-23)26-16-17-32-27-13-8-10-15-29(27)34-30(26)32/h7-10,12-15,18H,3,6,11,16-17,19-20H2,1-2,4-5H3/b25-23-
InChIKeyCBSPXEHBJPUUJX-BZZOAKBMSA-N
MW485.76 g/mol
LogP9.67
Rot. Bonds6

About 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (PubChem CID 143530613) has the molecular formula C31H35NS2 and a molecular weight of 485.76 g/mol. Its IUPAC name is 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
PubChem CID143530613
Molecular FormulaC31H35NS2
Molecular Weight485.76 g/mol
Exact Mass485.22
IUPAC Name3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
SMILESC=C(Sc1ccccc1C)/C(CCC)=C1/C=C(C2=C3Sc4ccccc4N3CC2)CC(C)(C)C1
InChIInChI=1S/C31H35NS2/c1-6-11-25(22(3)33-28-14-9-7-12-21(28)2)23-18-24(20-31(4,5)19-23)26-16-17-32-27-13-8-10-15-29(27)34-30(26)32/h7-10,12-15,18H,3,6,11,16-17,19-20H2,1-2,4-5H3/b25-23-
InChIKeyCBSPXEHBJPUUJX-BZZOAKBMSA-N
XLogP9.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (CID 143530613) is 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is C=C(Sc1ccccc1C)/C(CCC)=C1/C=C(C2=C3Sc4ccccc4N3CC2)CC(C)(C)C1.
What is the InChIKey of 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The InChIKey is CBSPXEHBJPUUJX-BZZOAKBMSA-N. The full InChI is InChI=1S/C31H35NS2/c1-6-11-25(22(3)33-28-14-9-7-12-21(28)2)23-18-24(20-31(4,5)19-23)26-16-17-32-27-13-8-10-15-29(27)34-30(26)32/h7-10,12-15,18H,3,6,11,16-17,19-20H2,1-2,4-5H3/b25-23-.
What are the key properties of 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole has a molecular weight of 485.76 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5,5-dimethyl-3-[2-(2-methylphenyl)sulfanylhex-1-en-3-ylidene]cyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 143530613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).