N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide

C30H36N4O3S2 — CID 168913351

IUPACN-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide
SMILESCCOc1ccc(SNC(Cc2cccc(C(N)=C(C)C)c2)C2Sc3cc(OC)ccc3N2C)cc1NC=O
InChIInChI=1S/C30H36N4O3S2/c1-6-37-27-13-11-23(17-24(27)32-18-35)39-33-25(15-20-8-7-9-21(14-20)29(31)19(2)3)30-34(4)26-12-10-22(36-5)16-28(26)38-30/h7-14,16-18,25,30,33H,6,15,31H2,1-5H3,(H,32,35)
InChIKeyONCHPSWPMXWDBD-UHFFFAOYSA-N
MW564.78 g/mol
LogP6.15
Rot. Bonds12

About N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide

N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide (PubChem CID 168913351) has the molecular formula C30H36N4O3S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide
PubChem CID168913351
Molecular FormulaC30H36N4O3S2
Molecular Weight564.78 g/mol
Exact Mass564.22
IUPAC NameN-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide
SMILESCCOc1ccc(SNC(Cc2cccc(C(N)=C(C)C)c2)C2Sc3cc(OC)ccc3N2C)cc1NC=O
InChIInChI=1S/C30H36N4O3S2/c1-6-37-27-13-11-23(17-24(27)32-18-35)39-33-25(15-20-8-7-9-21(14-20)29(31)19(2)3)30-34(4)26-12-10-22(36-5)16-28(26)38-30/h7-14,16-18,25,30,33H,6,15,31H2,1-5H3,(H,32,35)
InChIKeyONCHPSWPMXWDBD-UHFFFAOYSA-N
XLogP6.15
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide?
The IUPAC name of N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide (CID 168913351) is N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide.
What is the SMILES notation for N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide?
The canonical SMILES for N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide is CCOc1ccc(SNC(Cc2cccc(C(N)=C(C)C)c2)C2Sc3cc(OC)ccc3N2C)cc1NC=O.
What is the InChIKey of N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide?
The InChIKey is ONCHPSWPMXWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S2/c1-6-37-27-13-11-23(17-24(27)32-18-35)39-33-25(15-20-8-7-9-21(14-20)29(31)19(2)3)30-34(4)26-12-10-22(36-5)16-28(26)38-30/h7-14,16-18,25,30,33H,6,15,31H2,1-5H3,(H,32,35).
What are the key properties of N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide?
N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide has a molecular weight of 564.78 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide is sourced from PubChem (CID 168913351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).