(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

C27H18Cl2N4O3S — CID 17316377

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C27H18Cl2N4O3S/c1-15-11-16(26-33-25-23(36-26)3-2-10-30-25)4-7-21(15)31-27(37)32-24(34)9-6-20-5-8-22(35-20)17-12-18(28)14-19(29)13-17/h2-14H,1H3,(H2,31,32,34,37)/b9-6+
InChIKeyINXPCDINTKFVLZ-RMKNXTFCSA-N
MW549.44 g/mol
LogP7.29
Rot. Bonds5

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17316377) has the molecular formula C27H18Cl2N4O3S and a molecular weight of 549.44 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17316377
Molecular FormulaC27H18Cl2N4O3S
Molecular Weight549.44 g/mol
Exact Mass548.05
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C27H18Cl2N4O3S/c1-15-11-16(26-33-25-23(36-26)3-2-10-30-25)4-7-21(15)31-27(37)32-24(34)9-6-20-5-8-22(35-20)17-12-18(28)14-19(29)13-17/h2-14H,1H3,(H2,31,32,34,37)/b9-6+
InChIKeyINXPCDINTKFVLZ-RMKNXTFCSA-N
XLogP7.29
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.44
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4024687
5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17114865
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 3248485
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1303981
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
CID 22782163
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1257591
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 17316377) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is INXPCDINTKFVLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H18Cl2N4O3S/c1-15-11-16(26-33-25-23(36-26)3-2-10-30-25)4-7-21(15)31-27(37)32-24(34)9-6-20-5-8-22(35-20)17-12-18(28)14-19(29)13-17/h2-14H,1H3,(H2,31,32,34,37)/b9-6+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 549.44 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17316377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).