1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C29H32N4O2S — CID 144895411

IUPAC1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESC/C=C(\C)CCCC1CC=CC(c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)=CC1=O
InChIInChI=1S/C29H32N4O2S/c1-4-19(3)10-8-11-20-12-9-13-21(18-26(20)34)22-16-23(24-14-6-7-15-31-24)27-25(17-22)32-29(36-27)33-28(35)30-5-2/h4,6-7,9,13-18,20H,5,8,10-12H2,1-3H3,(H2,30,32,33,35)/b19-4+
InChIKeyLNXSTWIOFWMTSK-RMOCHZDMSA-N
MW500.67 g/mol
LogP7.16
Rot. Bonds8

About 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 144895411) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID144895411
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESC/C=C(\C)CCCC1CC=CC(c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)=CC1=O
InChIInChI=1S/C29H32N4O2S/c1-4-19(3)10-8-11-20-12-9-13-21(18-26(20)34)22-16-23(24-14-6-7-15-31-24)27-25(17-22)32-29(36-27)33-28(35)30-5-2/h4,6-7,9,13-18,20H,5,8,10-12H2,1-3H3,(H2,30,32,33,35)/b19-4+
InChIKeyLNXSTWIOFWMTSK-RMOCHZDMSA-N
XLogP7.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 144895411) is 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is C/C=C(\C)CCCC1CC=CC(c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)=CC1=O.
What is the InChIKey of 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is LNXSTWIOFWMTSK-RMOCHZDMSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-4-19(3)10-8-11-20-12-9-13-21(18-26(20)34)22-16-23(24-14-6-7-15-31-24)27-25(17-22)32-29(36-27)33-28(35)30-5-2/h4,6-7,9,13-18,20H,5,8,10-12H2,1-3H3,(H2,30,32,33,35)/b19-4+.
What are the key properties of 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 500.67 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 144895411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).