(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide

C21H15N3O2S2 — CID 1326118

IUPAC(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C21H15N3O2S2/c25-19(10-9-17-6-3-11-26-17)23-20(27)24-21-22-18(13-28-21)16-8-7-14-4-1-2-5-15(14)12-16/h1-13H,(H2,22,23,24,25,27)/b10-9+
InChIKeyOUPFBMURMOHKSS-MDZDMXLPSA-N
MW405.50 g/mol
LogP5.08
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 1326118) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
PubChem CID1326118
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC Name(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C21H15N3O2S2/c25-19(10-9-17-6-3-11-26-17)23-20(27)24-21-22-18(13-28-21)16-8-7-14-4-1-2-5-15(14)12-16/h1-13H,(H2,22,23,24,25,27)/b10-9+
InChIKeyOUPFBMURMOHKSS-MDZDMXLPSA-N
XLogP5.08
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-phenyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 674790
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 733820
N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 738234
N-({[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino}carbonothioyl)-2-furamide
CID 887512
3-(2-furyl)-N-({[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino}carbonothioyl)acrylamide
CID 1299088
N-({[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}carbonothioyl)-3-(2-furyl)acrylamide
CID 1346546
3-Furan-2-yl-N-(4-phenyl-thiazol-2-yl)-acrylamide
CID 1585136
(Z)-3-(furan-2-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 2312168
N-(4-(5-methylfuran-2-yl)thiazol-2-yl)-[1,1'-biphenyl]-4-carboxamide
CID 4046990
N-[4-(2,4-Dimethyl-phenyl)-thiazol-2-yl]-N'-furan-2-ylmethylene-hydrazine
CID 9594701
3-(furan-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 18132565
(E)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 2536378

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide (CID 1326118) is (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide?
The InChIKey is OUPFBMURMOHKSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-19(10-9-17-6-3-11-26-17)23-20(27)24-21-22-18(13-28-21)16-8-7-14-4-1-2-5-15(14)12-16/h1-13H,(H2,22,23,24,25,27)/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1326118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).