5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C18H15ClN4O2S — CID 118062264

IUPAC5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESC/C(Cl)=C/C(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O
InChIInChI=1S/C18H15ClN4O2S/c1-10(19)8-14(24)22-17-15(16(20)25)23-18(26-17)21-13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H2,20,25)(H,21,23)(H,22,24)/b10-8-
InChIKeyHYUYYTPMTLZMQG-NTMALXAHSA-N
MW386.86 g/mol
LogP4.22
Rot. Bonds5

About 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 118062264) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID118062264
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESC/C(Cl)=C/C(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O
InChIInChI=1S/C18H15ClN4O2S/c1-10(19)8-14(24)22-17-15(16(20)25)23-18(26-17)21-13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H2,20,25)(H,21,23)(H,22,24)/b10-8-
InChIKeyHYUYYTPMTLZMQG-NTMALXAHSA-N
XLogP4.22
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 118062264) is 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is C/C(Cl)=C/C(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O.
What is the InChIKey of 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is HYUYYTPMTLZMQG-NTMALXAHSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-10(19)8-14(24)22-17-15(16(20)25)23-18(26-17)21-13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H2,20,25)(H,21,23)(H,22,24)/b10-8-.
What are the key properties of 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-3-chlorobut-2-enoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118062264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).