(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

C23H25ClF2N4S — CID 155379865

IUPAC(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CCCN2C(CS/C=C\N=C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C23H25ClF2N4S/c1-15(25)5-3-6-19(27)22-20-7-4-11-30(20)21(14-31-12-10-28-2)29-23(22)17-9-8-16(26)13-18(17)24/h3,6,8-10,12-13,15,23,27H,2,4-5,7,11,14H2,1H3/b6-3-,12-10-,27-19+/t15?,23-/m0/s1
InChIKeyDJNKVGCWRNQWHA-YGYQXMHJSA-N
MW463.00 g/mol
LogP6.51
Rot. Bonds9

About (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine

(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (PubChem CID 155379865) has the molecular formula C23H25ClF2N4S and a molecular weight of 463.00 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
PubChem CID155379865
Molecular FormulaC23H25ClF2N4S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CCCN2C(CS/C=C\N=C)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C23H25ClF2N4S/c1-15(25)5-3-6-19(27)22-20-7-4-11-30(20)21(14-31-12-10-28-2)29-23(22)17-9-8-16(26)13-18(17)24/h3,6,8-10,12-13,15,23,27H,2,4-5,7,11,14H2,1H3/b6-3-,12-10-,27-19+/t15?,23-/m0/s1
InChIKeyDJNKVGCWRNQWHA-YGYQXMHJSA-N
XLogP6.51
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The IUPAC name of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine (CID 155379865) is (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine.
What is the SMILES notation for (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The canonical SMILES for (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is [H]/N=C(\C=C/CC(C)F)C1=C2CCCN2C(CS/C=C\N=C)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
The InChIKey is DJNKVGCWRNQWHA-YGYQXMHJSA-N. The full InChI is InChI=1S/C23H25ClF2N4S/c1-15(25)5-3-6-19(27)22-20-7-4-11-30(20)21(14-31-12-10-28-2)29-23(22)17-9-8-16(26)13-18(17)24/h3,6,8-10,12-13,15,23,27H,2,4-5,7,11,14H2,1H3/b6-3-,12-10-,27-19+/t15?,23-/m0/s1.
What are the key properties of (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine?
(Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine has a molecular weight of 463.00 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-(2-chloro-4-fluorophenyl)-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-4-yl]-5-fluorohex-2-en-1-imine is sourced from PubChem (CID 155379865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).