2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C27H23ClN4O2S — CID 88987987

IUPAC2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESC=C/C=C\C=C(/C)c1nc(C)c(C(=O)N2CCN3C(=O)c4ccncc4C32c2ccc(Cl)cc2)s1
InChIInChI=1S/C27H23ClN4O2S/c1-4-5-6-7-17(2)24-30-18(3)23(35-24)26(34)32-15-14-31-25(33)21-12-13-29-16-22(21)27(31,32)19-8-10-20(28)11-9-19/h4-13,16H,1,14-15H2,2-3H3/b6-5-,17-7+
InChIKeyKBPYKQKBHVZDQN-IANWOCAHSA-N
MW503.03 g/mol
LogP5.46
Rot. Bonds5

About 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 88987987) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID88987987
Molecular FormulaC27H23ClN4O2S
Molecular Weight503.03 g/mol
Exact Mass502.12
IUPAC Name2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESC=C/C=C\C=C(/C)c1nc(C)c(C(=O)N2CCN3C(=O)c4ccncc4C32c2ccc(Cl)cc2)s1
InChIInChI=1S/C27H23ClN4O2S/c1-4-5-6-7-17(2)24-30-18(3)23(35-24)26(34)32-15-14-31-25(33)21-12-13-29-16-22(21)27(31,32)19-8-10-20(28)11-9-19/h4-13,16H,1,14-15H2,2-3H3/b6-5-,17-7+
InChIKeyKBPYKQKBHVZDQN-IANWOCAHSA-N
XLogP5.46
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 88987987) is 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is C=C/C=C\C=C(/C)c1nc(C)c(C(=O)N2CCN3C(=O)c4ccncc4C32c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is KBPYKQKBHVZDQN-IANWOCAHSA-N. The full InChI is InChI=1S/C27H23ClN4O2S/c1-4-5-6-7-17(2)24-30-18(3)23(35-24)26(34)32-15-14-31-25(33)21-12-13-29-16-22(21)27(31,32)19-8-10-20(28)11-9-19/h4-13,16H,1,14-15H2,2-3H3/b6-5-,17-7+.
What are the key properties of 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 503.03 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-1,3-thiazole-5-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 88987987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).